USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 SER OG : rot -119:sc= 1.01 USER MOD Set 2.2: A 11 THR OG1 : rot 180:sc= 0.918 USER MOD Single : A 1 CYS N :NH3+ 161:sc= 0.215 (180deg=0.0995) USER MOD Single : A 3 TYR OH : rot -170:sc= 0.717 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0103 K(o=-0.01,f=-0.87) USER MOD Single : A 9 THR OG1 : rot 20:sc= 0.684 USER MOD Single : A 14 THR OG1 : rot 173:sc= 1.35 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.00532 (180deg=-0.152) USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= -0.0593 (180deg=-0.525) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.581 -5.172 4.409 1.00 0.00 N ATOM 2 CA CYS A 1 -4.347 -4.444 4.651 1.00 0.00 C ATOM 3 C CYS A 1 -4.336 -3.125 3.894 1.00 0.00 C ATOM 4 O CYS A 1 -4.484 -3.097 2.662 1.00 0.00 O ATOM 5 CB CYS A 1 -3.148 -5.323 4.299 1.00 0.00 C ATOM 6 SG CYS A 1 -3.087 -6.832 5.342 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.447 -6.174 4.654 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.341 -4.771 4.995 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.840 -5.093 3.405 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.279 -4.196 5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.201 -5.608 3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.228 -4.753 4.428 1.00 0.00 H new ATOM 13 N SER A 2 -4.182 -2.027 4.630 1.00 0.00 N ATOM 14 CA SER A 2 -4.206 -0.712 4.046 1.00 0.00 C ATOM 15 C SER A 2 -3.064 0.165 4.570 1.00 0.00 C ATOM 16 O SER A 2 -2.545 -0.040 5.675 1.00 0.00 O ATOM 17 CB SER A 2 -5.553 -0.032 4.327 1.00 0.00 C ATOM 18 OG SER A 2 -6.636 -0.804 3.824 1.00 0.00 O ATOM 0 H SER A 2 -4.039 -2.035 5.640 1.00 0.00 H new ATOM 0 HA SER A 2 -4.072 -0.829 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.674 0.111 5.401 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.566 0.957 3.870 1.00 0.00 H new ATOM 0 HG SER A 2 -7.120 -0.286 3.147 1.00 0.00 H new ATOM 24 N TYR A 3 -2.684 1.093 3.748 1.00 0.00 N ATOM 25 CA TYR A 3 -1.693 2.109 4.021 1.00 0.00 C ATOM 26 C TYR A 3 -2.445 3.448 4.058 1.00 0.00 C ATOM 27 O TYR A 3 -3.627 3.489 3.718 1.00 0.00 O ATOM 28 CB TYR A 3 -0.627 2.061 2.883 1.00 0.00 C ATOM 29 CG TYR A 3 0.302 3.260 2.758 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.279 3.533 3.705 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.187 4.120 1.674 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.108 4.630 3.572 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.007 5.210 1.533 1.00 0.00 C ATOM 34 CZ TYR A 3 1.966 5.465 2.483 1.00 0.00 C ATOM 35 OH TYR A 3 2.789 6.557 2.341 1.00 0.00 O ATOM 0 H TYR A 3 -3.076 1.174 2.810 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.172 1.963 4.967 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.015 1.171 3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.149 1.936 1.934 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.393 2.879 4.557 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.566 3.926 0.924 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.863 4.833 4.317 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.900 5.864 0.680 1.00 0.00 H new ATOM 0 HH TYR A 3 2.458 7.124 1.614 1.00 0.00 H new ATOM 45 N THR A 4 -1.828 4.500 4.499 1.00 0.00 N ATOM 46 CA THR A 4 -2.470 5.778 4.489 1.00 0.00 C ATOM 47 C THR A 4 -1.594 6.796 3.760 1.00 0.00 C ATOM 48 O THR A 4 -0.470 7.077 4.172 1.00 0.00 O ATOM 49 CB THR A 4 -2.773 6.265 5.920 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.456 5.222 6.646 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.666 7.498 5.873 1.00 0.00 C ATOM 0 H THR A 4 -0.878 4.499 4.871 1.00 0.00 H new ATOM 0 HA THR A 4 -3.419 5.676 3.962 1.00 0.00 H new ATOM 0 HB THR A 4 -1.835 6.514 6.416 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.648 5.529 7.557 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.875 7.835 6.888 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.161 8.292 5.324 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.602 7.250 5.373 1.00 0.00 H new ATOM 59 N CYS A 5 -2.102 7.321 2.687 1.00 0.00 N ATOM 60 CA CYS A 5 -1.402 8.294 1.906 1.00 0.00 C ATOM 61 C CYS A 5 -2.058 9.630 2.191 1.00 0.00 C ATOM 62 O CYS A 5 -3.201 9.871 1.766 1.00 0.00 O ATOM 63 CB CYS A 5 -1.499 7.938 0.422 1.00 0.00 C ATOM 64 SG CYS A 5 -0.423 8.924 -0.655 1.00 0.00 S ATOM 0 H CYS A 5 -3.025 7.083 2.325 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.343 8.328 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.251 6.884 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.532 8.064 0.097 1.00 0.00 H new ATOM 83 N PRO A 7 -4.368 11.958 3.942 1.00 0.00 N ATOM 84 CA PRO A 7 -5.580 11.671 4.676 1.00 0.00 C ATOM 85 C PRO A 7 -6.367 10.487 4.073 1.00 0.00 C ATOM 86 O PRO A 7 -7.362 10.038 4.643 1.00 0.00 O ATOM 87 CB PRO A 7 -6.363 12.968 4.516 1.00 0.00 C ATOM 88 CG PRO A 7 -5.973 13.494 3.165 1.00 0.00 C ATOM 89 CD PRO A 7 -4.605 12.923 2.848 1.00 0.00 C ATOM 0 HA PRO A 7 -5.389 11.379 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.437 12.790 4.575 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.113 13.679 5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.700 13.196 2.410 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.945 14.584 3.168 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.590 12.435 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.841 13.700 2.827 1.00 0.00 H new ATOM 97 N GLN A 8 -5.889 9.965 2.956 1.00 0.00 N ATOM 98 CA GLN A 8 -6.597 8.938 2.210 1.00 0.00 C ATOM 99 C GLN A 8 -6.003 7.570 2.473 1.00 0.00 C ATOM 100 O GLN A 8 -4.794 7.377 2.360 1.00 0.00 O ATOM 101 CB GLN A 8 -6.517 9.255 0.721 1.00 0.00 C ATOM 102 CG GLN A 8 -7.184 10.562 0.336 1.00 0.00 C ATOM 103 CD GLN A 8 -6.919 10.948 -1.102 1.00 0.00 C ATOM 104 OE1 GLN A 8 -5.865 10.645 -1.661 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.856 11.610 -1.709 1.00 0.00 N ATOM 0 H GLN A 8 -4.999 10.241 2.541 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.638 8.925 2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.469 9.291 0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.980 8.443 0.161 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.259 10.477 0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.827 11.355 0.993 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.717 11.844 -1.215 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.731 11.896 -2.680 1.00 0.00 H new ATOM 114 N THR A 9 -6.822 6.624 2.832 1.00 0.00 N ATOM 115 CA THR A 9 -6.330 5.310 3.060 1.00 0.00 C ATOM 116 C THR A 9 -6.249 4.541 1.736 1.00 0.00 C ATOM 117 O THR A 9 -7.131 4.630 0.871 1.00 0.00 O ATOM 118 CB THR A 9 -7.118 4.538 4.172 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.436 3.314 4.517 1.00 0.00 O ATOM 120 CG2 THR A 9 -8.544 4.221 3.737 1.00 0.00 C ATOM 0 H THR A 9 -7.825 6.743 2.971 1.00 0.00 H new ATOM 0 HA THR A 9 -5.319 5.399 3.458 1.00 0.00 H new ATOM 0 HB THR A 9 -7.164 5.189 5.045 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.500 3.370 4.232 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.057 3.685 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.074 5.149 3.523 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.522 3.601 2.840 1.00 0.00 H new ATOM 128 N TYR A 10 -5.169 3.858 1.595 1.00 0.00 N ATOM 129 CA TYR A 10 -4.810 3.113 0.444 1.00 0.00 C ATOM 130 C TYR A 10 -4.960 1.635 0.763 1.00 0.00 C ATOM 131 O TYR A 10 -4.132 1.056 1.464 1.00 0.00 O ATOM 132 CB TYR A 10 -3.351 3.458 0.132 1.00 0.00 C ATOM 133 CG TYR A 10 -2.739 2.746 -1.033 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.962 3.177 -2.314 1.00 0.00 C ATOM 135 CD2 TYR A 10 -1.913 1.654 -0.840 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.383 2.540 -3.385 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.331 1.008 -1.896 1.00 0.00 C ATOM 138 CZ TYR A 10 -1.564 1.453 -3.169 1.00 0.00 C ATOM 139 OH TYR A 10 -0.984 0.808 -4.231 1.00 0.00 O ATOM 0 H TYR A 10 -4.466 3.802 2.332 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.440 3.346 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.284 4.531 -0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.752 3.245 1.017 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.602 4.030 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.724 1.304 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.569 2.889 -4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.693 0.154 -1.726 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.265 0.226 -3.907 1.00 0.00 H new ATOM 149 N THR A 11 -6.021 1.062 0.316 1.00 0.00 N ATOM 150 CA THR A 11 -6.282 -0.332 0.543 1.00 0.00 C ATOM 151 C THR A 11 -5.681 -1.154 -0.585 1.00 0.00 C ATOM 152 O THR A 11 -5.712 -0.743 -1.752 1.00 0.00 O ATOM 153 CB THR A 11 -7.799 -0.580 0.685 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.276 0.177 1.816 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.113 -2.050 0.910 1.00 0.00 C ATOM 0 H THR A 11 -6.742 1.542 -0.222 1.00 0.00 H new ATOM 0 HA THR A 11 -5.814 -0.643 1.477 1.00 0.00 H new ATOM 0 HB THR A 11 -8.288 -0.271 -0.238 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.240 0.034 1.922 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.191 -2.181 1.005 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.749 -2.633 0.064 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.624 -2.391 1.823 1.00 0.00 H new ATOM 163 N PHE A 12 -5.099 -2.272 -0.237 1.00 0.00 N ATOM 164 CA PHE A 12 -4.433 -3.087 -1.195 1.00 0.00 C ATOM 165 C PHE A 12 -5.122 -4.452 -1.241 1.00 0.00 C ATOM 166 O PHE A 12 -5.543 -4.953 -0.197 1.00 0.00 O ATOM 167 CB PHE A 12 -2.981 -3.239 -0.764 1.00 0.00 C ATOM 168 CG PHE A 12 -2.056 -3.487 -1.895 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.656 -4.751 -2.209 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.601 -2.436 -2.656 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.812 -4.977 -3.268 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.755 -2.648 -3.714 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.359 -3.923 -4.022 1.00 0.00 C ATOM 0 H PHE A 12 -5.078 -2.634 0.716 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.471 -2.638 -2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.669 -2.336 -0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.904 -4.062 -0.054 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.007 -5.584 -1.618 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.914 -1.430 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.504 -5.984 -3.508 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.402 -1.814 -4.302 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.307 -4.098 -4.854 1.00 0.00 H new ATOM 183 N PRO A 13 -5.303 -5.048 -2.434 1.00 0.00 N ATOM 184 CA PRO A 13 -5.931 -6.374 -2.570 1.00 0.00 C ATOM 185 C PRO A 13 -5.107 -7.495 -1.900 1.00 0.00 C ATOM 186 O PRO A 13 -5.578 -8.176 -0.982 1.00 0.00 O ATOM 187 CB PRO A 13 -6.006 -6.594 -4.096 1.00 0.00 C ATOM 188 CG PRO A 13 -5.034 -5.624 -4.691 1.00 0.00 C ATOM 189 CD PRO A 13 -4.966 -4.458 -3.750 1.00 0.00 C ATOM 0 HA PRO A 13 -6.903 -6.408 -2.077 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.746 -7.620 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.015 -6.416 -4.468 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.053 -6.083 -4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.361 -5.305 -5.681 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.974 -4.006 -3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.671 -3.676 -4.030 1.00 0.00 H new ATOM 197 N THR A 14 -3.895 -7.655 -2.345 1.00 0.00 N ATOM 198 CA THR A 14 -3.000 -8.659 -1.872 1.00 0.00 C ATOM 199 C THR A 14 -2.150 -8.143 -0.704 1.00 0.00 C ATOM 200 O THR A 14 -1.204 -7.388 -0.898 1.00 0.00 O ATOM 201 CB THR A 14 -2.127 -9.064 -3.053 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.014 -7.902 -3.909 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.764 -10.207 -3.828 1.00 0.00 C ATOM 0 H THR A 14 -3.492 -7.066 -3.074 1.00 0.00 H new ATOM 0 HA THR A 14 -3.553 -9.517 -1.489 1.00 0.00 H new ATOM 0 HB THR A 14 -1.151 -9.402 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.363 -8.081 -4.619 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.123 -10.480 -4.667 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.887 -11.068 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.739 -9.894 -4.203 1.00 0.00 H new ATOM 211 N CYS A 15 -2.496 -8.546 0.503 1.00 0.00 N ATOM 212 CA CYS A 15 -1.816 -8.079 1.701 1.00 0.00 C ATOM 213 C CYS A 15 -0.322 -8.414 1.692 1.00 0.00 C ATOM 214 O CYS A 15 0.499 -7.599 2.121 1.00 0.00 O ATOM 215 CB CYS A 15 -2.474 -8.616 2.967 1.00 0.00 C ATOM 216 SG CYS A 15 -1.685 -8.019 4.499 1.00 0.00 S ATOM 0 H CYS A 15 -3.254 -9.204 0.683 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.909 -6.993 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.525 -8.328 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.442 -9.705 2.951 1.00 0.00 H new ATOM 221 N GLU A 16 0.036 -9.576 1.170 1.00 0.00 N ATOM 222 CA GLU A 16 1.433 -9.973 1.098 1.00 0.00 C ATOM 223 C GLU A 16 2.197 -9.035 0.159 1.00 0.00 C ATOM 224 O GLU A 16 3.302 -8.584 0.465 1.00 0.00 O ATOM 225 CB GLU A 16 1.549 -11.408 0.610 1.00 0.00 C ATOM 226 CG GLU A 16 2.978 -11.876 0.424 1.00 0.00 C ATOM 227 CD GLU A 16 3.053 -13.215 -0.223 1.00 0.00 C ATOM 228 OE1 GLU A 16 3.013 -13.285 -1.477 1.00 0.00 O ATOM 229 OE2 GLU A 16 3.144 -14.230 0.504 1.00 0.00 O ATOM 0 H GLU A 16 -0.619 -10.259 0.791 1.00 0.00 H new ATOM 0 HA GLU A 16 1.868 -9.907 2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.051 -12.066 1.322 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.019 -11.504 -0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.520 -11.151 -0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.475 -11.915 1.393 1.00 0.00 H new ATOM 236 N GLU A 17 1.579 -8.715 -0.950 1.00 0.00 N ATOM 237 CA GLU A 17 2.165 -7.851 -1.944 1.00 0.00 C ATOM 238 C GLU A 17 2.197 -6.402 -1.444 1.00 0.00 C ATOM 239 O GLU A 17 3.069 -5.637 -1.825 1.00 0.00 O ATOM 240 CB GLU A 17 1.396 -7.985 -3.267 1.00 0.00 C ATOM 241 CG GLU A 17 1.865 -7.074 -4.388 1.00 0.00 C ATOM 242 CD GLU A 17 1.115 -7.309 -5.672 1.00 0.00 C ATOM 243 OE1 GLU A 17 1.764 -7.509 -6.715 1.00 0.00 O ATOM 244 OE2 GLU A 17 -0.128 -7.335 -5.659 1.00 0.00 O ATOM 0 H GLU A 17 0.646 -9.050 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 17 3.197 -8.152 -2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.469 -9.018 -3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.341 -7.785 -3.077 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.741 -6.035 -4.083 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.930 -7.232 -4.559 1.00 0.00 H new ATOM 251 N ALA A 18 1.275 -6.065 -0.547 1.00 0.00 N ATOM 252 CA ALA A 18 1.162 -4.716 0.032 1.00 0.00 C ATOM 253 C ALA A 18 2.453 -4.247 0.697 1.00 0.00 C ATOM 254 O ALA A 18 2.772 -3.066 0.663 1.00 0.00 O ATOM 255 CB ALA A 18 0.012 -4.646 1.027 1.00 0.00 C ATOM 0 H ALA A 18 0.577 -6.720 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 18 0.962 -4.042 -0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.050 -3.639 1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.922 -4.889 0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.184 -5.359 1.833 1.00 0.00 H new ATOM 261 N LYS A 19 3.202 -5.165 1.286 1.00 0.00 N ATOM 262 CA LYS A 19 4.451 -4.785 1.937 1.00 0.00 C ATOM 263 C LYS A 19 5.628 -4.816 0.968 1.00 0.00 C ATOM 264 O LYS A 19 6.725 -4.342 1.289 1.00 0.00 O ATOM 265 CB LYS A 19 4.736 -5.623 3.190 1.00 0.00 C ATOM 266 CG LYS A 19 4.799 -7.120 2.966 1.00 0.00 C ATOM 267 CD LYS A 19 5.096 -7.850 4.263 1.00 0.00 C ATOM 268 CE LYS A 19 5.044 -9.355 4.085 1.00 0.00 C ATOM 269 NZ LYS A 19 5.350 -10.067 5.340 1.00 0.00 N ATOM 0 H LYS A 19 2.976 -6.159 1.329 1.00 0.00 H new ATOM 0 HA LYS A 19 4.324 -3.754 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.684 -5.296 3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.963 -5.415 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.852 -7.470 2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.570 -7.349 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.082 -7.560 4.626 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.376 -7.549 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.053 -9.645 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.755 -9.654 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.304 -11.093 5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.305 -9.810 5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.657 -9.801 6.068 1.00 0.00 H new ATOM 283 N LYS A 20 5.404 -5.362 -0.211 1.00 0.00 N ATOM 284 CA LYS A 20 6.433 -5.406 -1.232 1.00 0.00 C ATOM 285 C LYS A 20 6.267 -4.196 -2.138 1.00 0.00 C ATOM 286 O LYS A 20 7.242 -3.634 -2.657 1.00 0.00 O ATOM 287 CB LYS A 20 6.346 -6.708 -2.045 1.00 0.00 C ATOM 288 CG LYS A 20 7.424 -6.830 -3.113 1.00 0.00 C ATOM 289 CD LYS A 20 7.323 -8.126 -3.890 1.00 0.00 C ATOM 290 CE LYS A 20 8.393 -8.204 -4.975 1.00 0.00 C ATOM 291 NZ LYS A 20 9.770 -8.184 -4.422 1.00 0.00 N ATOM 0 H LYS A 20 4.516 -5.782 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 20 7.415 -5.383 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.421 -7.557 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.367 -6.766 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.345 -5.989 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.406 -6.767 -2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.430 -8.970 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.335 -8.205 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.252 -9.116 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.269 -7.367 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.450 -8.408 -5.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.977 -7.239 -4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.850 -8.890 -3.663 1.00 0.00 H new ATOM 305 N MET A 21 5.019 -3.809 -2.320 1.00 0.00 N ATOM 306 CA MET A 21 4.642 -2.661 -3.086 1.00 0.00 C ATOM 307 C MET A 21 5.166 -1.438 -2.418 1.00 0.00 C ATOM 308 O MET A 21 4.903 -1.194 -1.238 1.00 0.00 O ATOM 309 CB MET A 21 3.117 -2.580 -3.210 1.00 0.00 C ATOM 310 CG MET A 21 2.603 -1.337 -3.933 1.00 0.00 C ATOM 311 SD MET A 21 3.214 -1.196 -5.625 1.00 0.00 S ATOM 312 CE MET A 21 2.325 0.260 -6.173 1.00 0.00 C ATOM 0 H MET A 21 4.223 -4.308 -1.922 1.00 0.00 H new ATOM 0 HA MET A 21 5.063 -2.741 -4.088 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.761 -3.465 -3.738 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.682 -2.609 -2.211 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.513 -1.357 -3.948 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.898 -0.450 -3.372 1.00 0.00 H new ATOM 0 HE1 MET A 21 2.593 0.483 -7.206 1.00 0.00 H new ATOM 0 HE2 MET A 21 1.252 0.077 -6.107 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.588 1.107 -5.539 1.00 0.00 H new ATOM 322 N LYS A 22 5.923 -0.704 -3.138 1.00 0.00 N ATOM 323 CA LYS A 22 6.484 0.500 -2.628 1.00 0.00 C ATOM 324 C LYS A 22 5.410 1.541 -2.481 1.00 0.00 C ATOM 325 O LYS A 22 4.693 1.847 -3.449 1.00 0.00 O ATOM 326 CB LYS A 22 7.600 1.020 -3.525 1.00 0.00 C ATOM 327 CG LYS A 22 8.780 0.083 -3.667 1.00 0.00 C ATOM 328 CD LYS A 22 9.343 -0.317 -2.317 1.00 0.00 C ATOM 329 CE LYS A 22 10.650 -1.060 -2.472 1.00 0.00 C ATOM 330 NZ LYS A 22 11.695 -0.200 -3.059 1.00 0.00 N ATOM 0 H LYS A 22 6.177 -0.916 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 22 6.917 0.284 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.190 1.220 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.954 1.972 -3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.473 -0.809 -4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.559 0.565 -4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.497 0.572 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.624 -0.945 -1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.981 -1.423 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.500 -1.935 -3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.630 -0.616 -2.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.545 -0.123 -4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.647 0.746 -2.630 1.00 0.00 H new ATOM 344 N LYS A 23 5.259 2.032 -1.264 1.00 0.00 N ATOM 345 CA LYS A 23 4.333 3.097 -0.984 1.00 0.00 C ATOM 346 C LYS A 23 4.744 4.310 -1.801 1.00 0.00 C ATOM 347 O LYS A 23 5.937 4.659 -1.857 1.00 0.00 O ATOM 348 CB LYS A 23 4.286 3.409 0.529 1.00 0.00 C ATOM 349 CG LYS A 23 5.617 3.831 1.150 1.00 0.00 C ATOM 350 CD LYS A 23 5.466 4.106 2.634 1.00 0.00 C ATOM 351 CE LYS A 23 6.764 4.593 3.259 1.00 0.00 C ATOM 352 NZ LYS A 23 6.602 4.889 4.701 1.00 0.00 N ATOM 0 H LYS A 23 5.776 1.700 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 23 3.323 2.800 -1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.558 4.202 0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.923 2.526 1.054 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.358 3.047 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.989 4.724 0.648 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.688 4.854 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.139 3.197 3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.537 3.836 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.104 5.489 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.508 5.218 5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.882 5.629 4.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.302 4.028 5.201 1.00 0.00 H new ATOM 366 N ARG A 24 3.802 4.906 -2.462 1.00 0.00 N ATOM 367 CA ARG A 24 4.097 5.978 -3.350 1.00 0.00 C ATOM 368 C ARG A 24 3.110 7.103 -3.156 1.00 0.00 C ATOM 369 O ARG A 24 1.929 6.972 -3.466 1.00 0.00 O ATOM 370 CB ARG A 24 4.092 5.461 -4.803 1.00 0.00 C ATOM 371 CG ARG A 24 4.477 6.489 -5.860 1.00 0.00 C ATOM 372 CD ARG A 24 5.849 7.086 -5.595 1.00 0.00 C ATOM 373 NE ARG A 24 6.904 6.072 -5.521 1.00 0.00 N ATOM 374 CZ ARG A 24 8.036 6.206 -4.817 1.00 0.00 C ATOM 375 NH1 ARG A 24 8.254 7.304 -4.096 1.00 0.00 N ATOM 376 NH2 ARG A 24 8.942 5.244 -4.844 1.00 0.00 N ATOM 0 H ARG A 24 2.813 4.663 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 24 5.090 6.372 -3.132 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.778 4.617 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.096 5.082 -5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.469 6.019 -6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.732 7.285 -5.881 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.090 7.797 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.823 7.645 -4.660 1.00 0.00 H new ATOM 0 HE ARG A 24 6.767 5.205 -6.041 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.557 8.049 -4.078 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.118 7.400 -3.562 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.778 4.404 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.805 5.341 -4.310 1.00 0.00 H new ATOM 390 N CYS A 25 3.590 8.169 -2.603 1.00 0.00 N ATOM 391 CA CYS A 25 2.817 9.354 -2.395 1.00 0.00 C ATOM 392 C CYS A 25 3.596 10.502 -2.959 1.00 0.00 C ATOM 393 O CYS A 25 3.255 10.986 -4.046 1.00 0.00 O ATOM 394 CB CYS A 25 2.503 9.571 -0.902 1.00 0.00 C ATOM 395 SG CYS A 25 1.440 8.297 -0.164 1.00 0.00 S ATOM 396 OXT CYS A 25 4.624 10.853 -2.376 1.00 0.00 O ATOM 0 H CYS A 25 4.553 8.244 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 25 1.854 9.266 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.441 9.609 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.022 10.542 -0.782 1.00 0.00 H new